中文摘要：

利用第一性原理计算了TiNx体系中不同N含量（x=0、0.5、0.6和1）所对应TiNx晶胞结构的电子结构和光学性质。计算结果表明,TiNx均具有典型的金属性,随着N含量的增加,TiNx金属性减弱;精确计算了TiNx（x=0、0.5、0.6和1）晶体的介电函数和反射率函数,得出的计算结果与现有的理论吻合得较好,该结果为TiNx材料在分子原子尺度上的进一步设计及其应用提供了理论依据。

英文摘要：

The electronic structure and optical properties of TiNx system in different N content （x = 0,0.5,0.6 and 1） corresponding to the TiNx super cell structure were calculated by the first principle method. The calculation results showed that： TiNx were typically metal properties,but this properties of TiN3 were weakened according to the increase of the content of N. The dielectric function and reflectivity function of TiNx （x =0, 0.5, 0.6 and 1） crystal were accurately calculated. The calculation results coincided with the existing theory well, which offered theoretical data for TiNx materials in molecular atomic scale design and application in further.